3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one

C19H17Cl2N3O3 — CID 4277346

IUPAC3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one
SMILESO=C1Nc2ccccc2C(O)(C(=O)N2CCCC2)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O3/c20-14-8-7-12(11-15(14)21)24-18(26)22-16-6-2-1-5-13(16)19(24,27)17(25)23-9-3-4-10-23/h1-2,5-8,11,27H,3-4,9-10H2,(H,22,26)
InChIKeyLXYPFJMSLAPGNU-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.81
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one

3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one (PubChem CID 4277346) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one
PubChem CID4277346
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Name3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one
SMILESO=C1Nc2ccccc2C(O)(C(=O)N2CCCC2)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O3/c20-14-8-7-12(11-15(14)21)24-18(26)22-16-6-2-1-5-13(16)19(24,27)17(25)23-9-3-4-10-23/h1-2,5-8,11,27H,3-4,9-10H2,(H,22,26)
InChIKeyLXYPFJMSLAPGNU-UHFFFAOYSA-N
XLogP3.81
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one (CID 4277346) is 3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one is O=C1Nc2ccccc2C(O)(C(=O)N2CCCC2)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one?
The InChIKey is LXYPFJMSLAPGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c20-14-8-7-12(11-15(14)21)24-18(26)22-16-6-2-1-5-13(16)19(24,27)17(25)23-9-3-4-10-23/h1-2,5-8,11,27H,3-4,9-10H2,(H,22,26).
What are the key properties of 3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one?
3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one has a molecular weight of 406.27 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-4-hydroxy-4-(pyrrolidine-1-carbonyl)-1H-quinazolin-2-one is sourced from PubChem (CID 4277346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).